(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline

C23H24IrNO3- — CID 58871379

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline
SMILESCC(=O)/C=C(/C)O.COc1ccc2nc(-c3[c-]ccc(C)c3)c(C)cc2c1.[Ir]
InChIInChI=1S/C18H16NO.C5H8O2.Ir/c1-12-5-4-6-14(9-12)18-13(2)10-15-11-16(20-3)7-8-17(15)19-18;1-4(6)3-5(2)7;/h4-5,7-11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVQJUPWOAYLUNNK-LWFKIUJUSA-N
MW554.67 g/mol
LogP5.36
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline (PubChem CID 58871379) has the molecular formula C23H24IrNO3- and a molecular weight of 554.67 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline
PubChem CID58871379
Molecular FormulaC23H24IrNO3-
Molecular Weight554.67 g/mol
Exact Mass555.14
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline
SMILESCC(=O)/C=C(/C)O.COc1ccc2nc(-c3[c-]ccc(C)c3)c(C)cc2c1.[Ir]
InChIInChI=1S/C18H16NO.C5H8O2.Ir/c1-12-5-4-6-14(9-12)18-13(2)10-15-11-16(20-3)7-8-17(15)19-18;1-4(6)3-5(2)7;/h4-5,7-11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVQJUPWOAYLUNNK-LWFKIUJUSA-N
XLogP5.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871201
2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871288
2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline
CID 160715758
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline
CID 58871183
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
2-(2,4-dimethylphenyl)-6-methoxy-3-methylquinoline
CID 58871203
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
CID 59288772
6-methoxy-2-(3-methoxy-5-methylphenyl)-3-methylquinoline
CID 58871272
3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline
CID 157361435
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59288902
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59288877

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline (CID 58871379) is (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline is CC(=O)/C=C(/C)O.COc1ccc2nc(-c3[c-]ccc(C)c3)c(C)cc2c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline?
The InChIKey is VQJUPWOAYLUNNK-LWFKIUJUSA-N. The full InChI is InChI=1S/C18H16NO.C5H8O2.Ir/c1-12-5-4-6-14(9-12)18-13(2)10-15-11-16(20-3)7-8-17(15)19-18;1-4(6)3-5(2)7;/h4-5,7-11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline has a molecular weight of 554.67 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline is sourced from PubChem (CID 58871379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).